| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA178114
Max Phase: Preclinical
Molecular Formula: C23H33N3O5S
Molecular Weight: 463.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1ccc(S(=O)(=O)N(CC2CCCCC2)C(CC(=O)O)c2c[nH]cn2)cc1
Standard InChI: InChI=1S/C23H33N3O5S/c1-2-3-13-31-19-9-11-20(12-10-19)32(29,30)26(16-18-7-5-4-6-8-18)22(14-23(27)28)21-15-24-17-25-21/h9-12,15,17-18,22H,2-8,13-14,16H2,1H3,(H,24,25)(H,27,28)
Standard InChI Key: YONGEMOVPAWZET-UHFFFAOYSA-N
Associated Targets(Human)
Geranylgeranyl transferase type I 851 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 463.60 | Molecular Weight (Monoisotopic): 463.2141 | AlogP: 4.38 | #Rotatable Bonds: 12 |
| Polar Surface Area: 112.59 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.64 | CX Basic pKa: 6.17 | CX LogP: 2.64 | CX LogD: 1.44 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -0.71 |
References
| 1. Saha AK, End DW.. (2005) Novel beta-(imidazol-4-yl)-beta-amino acids: solid-phase synthesis and study of their inhibitory activity against geranylgeranyl protein transferase type I., 15 (6): [PMID:15745827] [10.1016/j.bmcl.2005.01.042] |
Source
Source(1):